(2S)-2-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide

C31H32N4O4 — CID 163202113

About (2S)-2-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide

(2S)-2-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide (PubChem CID 163202113) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is (2S)-2-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide
• PubChem CID: 163202113
• Molecular Formula: C31H32N4O4
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.24
• IUPAC Name: (2S)-2-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide
• SMILES: Cc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1
• InChI: InChI=1S/C31H32N4O4/c1-21-14-16-24(17-15-21)34(2)28(37)26(19-22-9-4-3-5-10-22)32-27(36)20-35-29(38)31(33-30(35)39)18-8-12-23-11-6-7-13-25(23)31/h3-7,9-11,13-17,26H,8,12,18-20H2,1-2H3,(H,32,36)(H,33,39)/t26-,31?/m0/s1
• InChIKey: PPQAKNBTFAPTOB-PAMMARIWSA-N
• XLogP: 3.47
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide (CID 163202113) is (2S)-2-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide is Cc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1.

What is the InChIKey of (2S)-2-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide?

The InChIKey is PPQAKNBTFAPTOB-PAMMARIWSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-21-14-16-24(17-15-21)34(2)28(37)26(19-22-9-4-3-5-10-22)32-27(36)20-35-29(38)31(33-30(35)39)18-8-12-23-11-6-7-13-25(23)31/h3-7,9-11,13-17,26H,8,12,18-20H2,1-2H3,(H,32,36)(H,33,39)/t26-,31?/m0/s1.

What are the key properties of (2S)-2-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide?

(2S)-2-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide has a molecular weight of 524.62 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)acetyl]amino]-N-methyl-N-(4-methylphenyl)-3-phenylpropanamide is sourced from PubChem (CID 163202113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).